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Re^2: Negative nuclei repulsion energies in DPCM energy calculation

Alex Granovsky

Dear Tatiana,

actually, the note on this is printed in the input file:


Hope this helps.

Kind regards,
Alex Granovsky

On Thu Mar 13 '14 11:49pm, Alex Granovsky wrote
>Dear Tatiana,

>actually, this is redefined nuclear repulsion term, namely,
>the repulsion of bare nuclei plus PCM's interaction of nuclei
>with polarization charges caused by nuclei. It can be either  
>positive or negative, there are no restrictions.
>Kind regards,
>Alex Granovsky
>On Tue Mar 11 '14 12:55pm, Tatiana Alieva wrote
>>Dear Alex and Firefly Team,

>>Why are nuclei repulsion energies negative in DPCM energy calculations?
>>See the attached file.

>>In the gas phase they are positive.

>>Thank you in advance for your help and consideration!

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